Molecule

ID:128642

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₄O₉
Molecular Mass
500.45806
Exact Mass
500.15432837
Charge
0
InChI
InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,19-/m1/s1
InChIKey
CTNZOGJNVIFEBA-ZIFCJYIRSA-N
Canonic Smiles
O/N=C(\c1ccc(cc1)OCC[C@H](C(=O)O)N)/C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O
Isomeric Smiles
O=C(O)[C@@H](c1ccc(O)cc1)N1C(=O)[C@@H](NC(=O)/C(=N/O)/c2ccc(OCC[C@H](C(=O)O)N)cc2)C1
Calculated Properties
JChem
Acid pKa
1.7427144
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-4.735509
LogD (pH = 7.4)
-6.9160576
Log P
-2.4572067
Molar Refractivity
121.8045
Polarizability
47.32011
Polar Surface Area
212.08
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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